methyl 2,3-dihydroxy-4-methoxybenzoate

C9H10O5 — CID 11694090

IUPACmethyl 2,3-dihydroxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(O)c1O
InChIInChI=1S/C9H10O5/c1-13-6-4-3-5(9(12)14-2)7(10)8(6)11/h3-4,10-11H,1-2H3
InChIKeySJNPUTVAUHKAQZ-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.89
Rot. Bonds2

About methyl 2,3-dihydroxy-4-methoxybenzoate

methyl 2,3-dihydroxy-4-methoxybenzoate (PubChem CID 11694090) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-4-methoxybenzoate
PubChem CID11694090
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl 2,3-dihydroxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(O)c1O
InChIInChI=1S/C9H10O5/c1-13-6-4-3-5(9(12)14-2)7(10)8(6)11/h3-4,10-11H,1-2H3
InChIKeySJNPUTVAUHKAQZ-UHFFFAOYSA-N
XLogP0.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate
CID 121221218
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate
CID 158247613
(2,3-dihydroxy-4-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 19910404
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-4-methoxybenzoate?
The IUPAC name of methyl 2,3-dihydroxy-4-methoxybenzoate (CID 11694090) is methyl 2,3-dihydroxy-4-methoxybenzoate.
What is the SMILES notation for methyl 2,3-dihydroxy-4-methoxybenzoate?
The canonical SMILES for methyl 2,3-dihydroxy-4-methoxybenzoate is COC(=O)c1ccc(OC)c(O)c1O.
What is the InChIKey of methyl 2,3-dihydroxy-4-methoxybenzoate?
The InChIKey is SJNPUTVAUHKAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-6-4-3-5(9(12)14-2)7(10)8(6)11/h3-4,10-11H,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-4-methoxybenzoate?
methyl 2,3-dihydroxy-4-methoxybenzoate has a molecular weight of 198.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-4-methoxybenzoate is sourced from PubChem (CID 11694090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).